Crystallography Open Database

Information card for entry 7037397

Preview

Coordinates	7037397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 F Fe N O P2 S2
Calculated formula	C38 H30 F Fe N O P2 S2
SMILES	[Fe]12(Sc3ccccc3S1)([P](N(Cc1ccc(F)cc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Highly functionalizable penta-coordinate iron hydrogen production catalysts with low overpotentials.
Authors of publication	Eady, Shawn C.; Breault, Tanya; Thompson, Levi; Lehnert, Nicolai
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	3
Pages of publication	1138 - 1151
a	9.9659 ± 0.0002 Å
b	10.6078 ± 0.0002 Å
c	17.0402 ± 0.0012 Å
α	85.66 ± 0.006°
β	85.253 ± 0.006°
γ	65.146 ± 0.005°
Cell volume	1627.31 ± 0.14 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176047 (current)	2016-02-05	cif/ Updating files of 7037396, 7037397, 7037398 Original log message: Adding full bibliography for 7037396--7037398.cif.	7037397.cif
170496	2015-11-24	cif/ Adding structures of 7037396, 7037397, 7037398 via cif-deposit CGI script.	7037397.cif